3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 495804
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: c1(nc(no1)CN1CC(CCc2cc(c(cc2)F)F)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-21-17(25)18-22-16(23-26-18)11-24-8-2-3-13(10-24)5-4-12-6-7-14(19)15(20)9-12/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,21,25)
• InChIKey: NSUYVXSWYNGGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3288102
• LogD (pH = 7.4): 3.0472999
• Log P: 3.0714283
• Molar Refractivity: 94.5232 cm^3
• Polarizability: 34.637226 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.37
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6